[[5-(2-amino-6-oxo-1H-purin-9-yl)-2,3-difluorooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C10H14F2N5O12P3 — CID 137037258

IUPAC[[5-(2-amino-6-oxo-1H-purin-9-yl)-2,3-difluorooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESNc1nc2c(ncn2C2CC(F)C(F)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]1
InChIInChI=1S/C10H14F2N5O12P3/c11-4-1-5(17-3-14-6-7(17)15-9(13)16-8(6)18)27-10(4,12)2-26-31(22,23)29-32(24,25)28-30(19,20)21/h3-5H,1-2H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,13,15,16,18)
InChIKeyOPIXEGVTVCORJL-UHFFFAOYSA-N
MW527.16 g/mol
LogP-0.03
Rot. Bonds8

About [[5-(2-amino-6-oxo-1H-purin-9-yl)-2,3-difluorooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[5-(2-amino-6-oxo-1H-purin-9-yl)-2,3-difluorooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 137037258) has the molecular formula C10H14F2N5O12P3 and a molecular weight of 527.16 g/mol. Its IUPAC name is [[5-(2-amino-6-oxo-1H-purin-9-yl)-2,3-difluorooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[5-(2-amino-6-oxo-1H-purin-9-yl)-2,3-difluorooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID137037258
Molecular FormulaC10H14F2N5O12P3
Molecular Weight527.16 g/mol
Exact Mass526.98
IUPAC Name[[5-(2-amino-6-oxo-1H-purin-9-yl)-2,3-difluorooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESNc1nc2c(ncn2C2CC(F)C(F)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]1
InChIInChI=1S/C10H14F2N5O12P3/c11-4-1-5(17-3-14-6-7(17)15-9(13)16-8(6)18)27-10(4,12)2-26-31(22,23)29-32(24,25)28-30(19,20)21/h3-5H,1-2H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,13,15,16,18)
InChIKeyOPIXEGVTVCORJL-UHFFFAOYSA-N
XLogP-0.03
TPSA258.64 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500527.16
LogP ≤ 5-0.03
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[[(2S,3S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2,3,4-trifluorooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 136994272
[[(2S,3S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 137454105
[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-ethynyl-2-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 137062488
[[(2R,3S,5R)-5-(2-(15N)azanyl-6-oxo-1H-purin-9-yl)-3-hydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 136814425
[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 174751949
[[(3R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 171699498
[[(3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 137226754
[[(2S,3S,4R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 136981976
[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 135797841
[(5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methyl phosphono hydrogen phosphate
CID 171382155
[[(2S,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 136722914
[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-aminooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 170904674

Frequently Asked Questions

What is the IUPAC name of [[5-(2-amino-6-oxo-1H-purin-9-yl)-2,3-difluorooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[5-(2-amino-6-oxo-1H-purin-9-yl)-2,3-difluorooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 137037258) is [[5-(2-amino-6-oxo-1H-purin-9-yl)-2,3-difluorooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[5-(2-amino-6-oxo-1H-purin-9-yl)-2,3-difluorooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[5-(2-amino-6-oxo-1H-purin-9-yl)-2,3-difluorooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is Nc1nc2c(ncn2C2CC(F)C(F)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]1.
What is the InChIKey of [[5-(2-amino-6-oxo-1H-purin-9-yl)-2,3-difluorooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is OPIXEGVTVCORJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F2N5O12P3/c11-4-1-5(17-3-14-6-7(17)15-9(13)16-8(6)18)27-10(4,12)2-26-31(22,23)29-32(24,25)28-30(19,20)21/h3-5H,1-2H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,13,15,16,18).
What are the key properties of [[5-(2-amino-6-oxo-1H-purin-9-yl)-2,3-difluorooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[5-(2-amino-6-oxo-1H-purin-9-yl)-2,3-difluorooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 527.16 g/mol, XLogP of -0.03, 8 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-(2-amino-6-oxo-1H-purin-9-yl)-2,3-difluorooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 137037258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).